Structure of PDB 6hqb Chain B Binding Site BS21

Receptor Information
>6hqb Chain B (length=731) Species: 1111708 (Synechocystis sp. PCC 6803 substr. Kazusa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATKFPKFSQDLAQDPTTRRIWYGIATAHDFETHDGMTEENLYQKIFASH
FGHIAIIFLWTSGTLFHVAWQGNFEQWIKDPLNIRPIAHAIWDPHFGEGA
VNAFTQAGASNPVNIAYSGVYHWFYTIGMTTNQELYSGAVFLLVLASLFL
FAGWLHLQPKFRPSLAWFKNAESRLNHHLAGLFGVSSLAWAGHLVHVAIP
EARGQHVGWDNFLSTPPHPAGLMPFFTGNWGVYAADPDTAGHIFGTSEGA
GTAILTFLGGFHPQTESLWLTDIAHHHLAIAVIFIIAGHMYRTNWGIGHS
IKEILNAHKGPLTGAGHTNLYDTINNSLHFQLGLALASLGVITSLVAQHM
YSLPSYAFIAQDHTTQAALYTHHQYIAGFLMVGAFAHGAIFFVRDYDPVA
NKDNVLARMLEHKEALISHLSWVSLFLGFHTLGLYVHNDVVVAFGTPEKQ
ILIEPVFAQWIQATSGKALYGFDVLLSNPDSIASTTGAAWLPGWLDAINS
GTNSLFLTIGPGDFLVHHAIALGLHTTALILIKGALDARGSKLMPDKKDF
GYSFPCDGPGRGGTCDISAWDAFYLAMFWMLNTLGWLTFYWHWKHLGVWS
GNVAQFNENSTYLMGWFRDYLWANSAQLINGYNPYGVNNLSVWAWMFLFG
HLVWATGFMFLISWRGYWQELIETIVWAHERTPLANLVRWKDKPVALSIV
QARLVGLAHFTVGYVLTYAAFLIASTAGKFG
Ligand information
Ligand IDCLA
InChIInChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChIKeyATNHDLDRLWWWCB-AENOIHSZSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
ACDLabs 12.01O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
OpenEye OEToolkits 2.0.7CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C
CACTVS 3.385CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
FormulaC55 H72 Mg N4 O5
NameCHLOROPHYLL A
ChEMBL
DrugBankDB02133
ZINC
PDB chain6hqb Chain B Residue 1211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hqb Crystal Structure of Photosystem I Monomer From Synechocystis PCC 6803.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		M129 G138 F141 A189 W190 H193 H196 V197 G208 W209 F212
Binding residue
(residue number reindexed from 1)		M129 G138 F141 A189 W190 H193 H196 V197 G208 W209 F212
Annotation score1
Enzymatic activity
Enzyme Commision number 1.97.1.12: photosystem I.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0009055 electron transfer activity
GO:0016168 chlorophyll binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0015979 photosynthesis
Cellular Component
GO:0005886 plasma membrane
GO:0009522 photosystem I
GO:0009579 thylakoid
GO:0016020 membrane
GO:0031676 plasma membrane-derived thylakoid membrane
GO:0042651 thylakoid membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hqb, PDBe:6hqb, PDBj:6hqb
PDBsum6hqb
PubMed30662446
UniProtP29255|PSAB_SYNY3 Photosystem I P700 chlorophyll a apoprotein A2 (Gene Name=psaB)

[Back to BioLiP]